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Compile Data Set for Download or QSAR

Found 94 hits Enz. Inhib. hit(s) with Target = 'cis-Decaprenyl diphosphate synthase (cis-DPPS)'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153301
PNG
(BPH-1463)
Show SMILES CCCCCCCCOC(CC=C)\C=C\C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
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n/an/a 31n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153302
PNG
(BPH-948)
Show SMILES CCCCCCCCCCCCCCSc1ccccc1C(O)=O
Show InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
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n/an/a 36n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153303
PNG
(BPH-1256)
Show SMILES CCCCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)
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n/an/a 41n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153304
PNG
(BPH-1477)
Show SMILES CCCCCCCCO\C(=C\CC(=O)Nc1ccc(OC(F)(F)F)cc1C(O)=O)\C=C/C
Show InChI InChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+
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n/an/a 43n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153305
PNG
(BPH-1264)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 68n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153306
PNG
(BPH-1247)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
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n/an/a 119n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153307
PNG
(BPH-1167)
Show SMILES CCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
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n/an/a 133n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153308
PNG
(BPH-1467)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(ccc1C(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C23H29NO6S/c1-3-4-5-6-7-8-14-30-18-11-9-10-17(15-18)22(25)24-21-16-19(31(2,28)29)12-13-20(21)23(26)27/h9-13,15-16H,3-8,14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 138n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153309
PNG
(BPH-1466)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C22H26ClNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 156n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153310
PNG
(BPH-1461)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(C(O)=O)c1C(O)O
Show InChI InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-14-30-17-11-8-10-16(15-17)21(25)24-19-13-9-12-18(22(26)27)20(19)23(28)29/h8-13,15,23,28-29H,2-7,14H2,1H3,(H,24,25)(H,26,27)
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n/an/a 164n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153311
PNG
(BPH-1294 | BPH-1296)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(OC)c(OC)cc1C(O)=O
Show InChI InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 205n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153312
PNG
(BPH-1432)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-7-14-27-19-12-8-10-17(15-19)21(23)22-18-11-9-13-20(16-18)28(24,25)26/h8-13,15-16H,2-7,14H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 210n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153313
PNG
(BPH-1455)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(F)c(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
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n/an/a 279n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153314
PNG
(BPH-1485)
Show SMILES CCCCCCCCOc1ccc(F)c(c1)C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
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n/an/a 308n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153315
PNG
(BPH-789)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)-c2cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
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n/an/a 360n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153316
PNG
(BPH-640)
Show SMILES OC(c1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 410n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153317
PNG
(BPH-1433)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)N(C)c1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C22H30NO5P/c1-3-4-5-6-7-8-15-28-20-13-9-11-18(16-20)22(24)23(2)19-12-10-14-21(17-19)29(25,26)27/h9-14,16-17H,3-8,15H2,1-2H3,(H2,25,26,27)
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n/an/a 490n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 490n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153319
PNG
(BPH-1419)
Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1
Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2
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n/an/a 570n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153316
PNG
(BPH-640)
Show SMILES OC(c1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 610n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 19 compounds using cis-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DP...


Citation and Details
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Ligand-Target Pair
3D
3D Structure (crystal)
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153320
PNG
(BPH-1150)
Show SMILES CCCCCCCCCCOc1cccc(COc2ccccc2C(O)=O)c1
Show InChI InChI=1S/C24H32O4/c1-2-3-4-5-6-7-8-11-17-27-21-14-12-13-20(18-21)19-28-23-16-10-9-15-22(23)24(25)26/h9-10,12-16,18H,2-8,11,17,19H2,1H3,(H,25,26)
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n/an/a 700n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153321
PNG
(BPH-1440)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1P(O)(O)=O
Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-9-15-27-18-12-10-11-17(16-18)21(23)22-19-13-7-8-14-20(19)28(24,25)26/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 760n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153322
PNG
(BPH-965)
Show SMILES CCCCCCCCCCCCCCOc1cc(ccc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C21H33NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-27-20-17-18(22(25)26)14-15-19(20)21(23)24/h14-15,17H,2-13,16H2,1H3,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153324
PNG
(BPH-1257)
Show SMILES CCCCCCCCCCOc1cc(cc(c1)C(=O)OC)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C26H34N2O8S/c1-3-4-5-6-7-8-9-10-13-36-20-15-18(14-19(16-20)26(32)35-2)24(29)28-23-12-11-21(37(27,33)34)17-22(23)25(30)31/h11-12,14-17H,3-10,13H2,1-2H3,(H,28,29)(H,30,31)(H2,27,33,34)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153323
PNG
(BPH-1125)
Show SMILES OC(=O)c1ccccc1SCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C20H16O3S/c21-20(22)18-11-4-5-12-19(18)24-14-15-7-6-10-17(13-15)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153325
PNG
(BPH-1158)
Show SMILES CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)S(=O)(=O)N2CCOCC2)c1
Show InChI InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM50173775
PNG
(2-(4'-chlorobiphenyl-4-yl)-1-hydroxyethane-1,1-diy...)
Show SMILES OC(Cc1ccc(cc1)-c1ccc(Cl)cc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H15ClO7P2/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H2,17,18,19)(H2,20,21,22)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM50031845
PNG
((4-Biphenyl-4-yl-1-phosphono-butyl)-phosphonic aci...)
Show SMILES OP(O)(=O)C(CCCc1ccc(cc1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153348
PNG
(BPH-309)
Show SMILES OC(Cc1cccc(c1)-c1cc(F)cc(F)c1)(P(O)(O)=O)P(O)(=O)O[Na]
Show InChI InChI=1/C14H14F2O7P2.Na/c15-12-5-11(6-13(16)7-12)10-3-1-2-9(4-10)8-14(17,24(18,19)20)25(21,22)23;/h1-7,17H,8H2,(H2,18,19,20)(H2,21,22,23);/q;+1/p-1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153326
PNG
(BPH-1149)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)\C=C(/O)C(O)=O)ccc12
Show InChI InChI=1S/C18H16N2O4/c1-2-20-14-6-4-3-5-12(14)13-9-11(7-8-15(13)20)19-17(22)10-16(21)18(23)24/h3-10,21H,2H2,1H3,(H,19,22)(H,23,24)/b16-10-
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153327
PNG
(BPH-1068)
Show SMILES OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)C(O)=O
Show InChI InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153328
PNG
(BPH-1389)
Show SMILES CCCCCCCCOc1cccc(c1)P(=O)(CC(=O)C(O)=O)OCC
Show InChI InChI=1/C19H29O6P/c1-3-5-6-7-8-9-13-24-16-11-10-12-17(14-16)26(23,25-4-2)15-18(20)19(21)22/h10-12,14H,3-9,13,15H2,1-2H3,(H,21,22)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153329
PNG
(BPH-1311)
Show SMILES CCCCCCCCOc1cc(O)cc(COc2ccc(Br)cc2C(O)=O)c1
Show InChI InChI=1S/C22H27BrO5/c1-2-3-4-5-6-7-10-27-19-12-16(11-18(24)14-19)15-28-21-9-8-17(23)13-20(21)22(25)26/h8-9,11-14,24H,2-7,10,15H2,1H3,(H,25,26)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153330
PNG
(BPH-1165)
Show SMILES CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)S(=O)(=O)N2CCN(CC2)C(C)=O)c1
Show InChI InChI=1S/C30H42N2O7S/c1-3-4-5-6-7-8-9-10-20-38-26-13-11-12-25(21-26)23-39-29-15-14-27(22-28(29)30(34)35)40(36,37)32-18-16-31(17-19-32)24(2)33/h11-15,21-22H,3-10,16-20,23H2,1-2H3,(H,34,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153331
PNG
(BPH-1427)
Show SMILES NCCc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(CCN)c1
Show InChI InChI=1S/C26H24N2/c27-17-15-25-5-1-3-23(19-25)13-11-21-7-9-22(10-8-21)12-14-24-4-2-6-26(20-24)16-18-28/h1-10,19-20H,15-18,27-28H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153367
PNG
(BPH-780)
Show SMILES OC(Cc1ccc(cc1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-8-10-19(11-9-17)20-6-3-7-22(14-20)25-37(33,34)23-13-12-18-4-1-2-5-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153332
PNG
(BPH-1379)
Show SMILES CC(C)=CCC\C(C)=C\COc1ccc(cc1)C(=O)\C=C(/O)C(O)=O
Show InChI InChI=1S/C20H24O5/c1-14(2)5-4-6-15(3)11-12-25-17-9-7-16(8-10-17)18(21)13-19(22)20(23)24/h5,7-11,13,22H,4,6,12H2,1-3H3,(H,23,24)/b15-11+,19-13-
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM50173765
PNG
(BPH-308 | CHEMBL196749 | [2-(2',4'-Difluoro-biphen...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(F)cc1F)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H14F2O7P2/c15-11-4-5-12(13(16)7-11)10-3-1-2-9(6-10)8-14(17,24(18,19)20)25(21,22)23/h1-7,17H,8H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153333
PNG
(BPH-1065)
Show SMILES CCCCCCCCCCCCOc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-15-23-17-14-12-13-16(20)18(17)19(21)22/h12-14,20H,2-11,15H2,1H3,(H,21,22)
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM50138035
PNG
((biphenyl-4-yl)-aminomethylene-1,1-bisphosphonate ...)
Show SMILES OP(O)(=O)C(Nc1ccc(cc1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153315
PNG
(BPH-789)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)-c2cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153349
PNG
(BPH-624)
Show SMILES OC(Cc1ccc(cc1)-c1ccccc1-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-10-12-17(13-11-15)19-9-5-4-8-18(19)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153334
PNG
(BPH-1413)
Show SMILES O=C(Nc1ccc(CCC2=NCCN2)cc1)c1ccc(cc1)C(=O)Nc1ccc(CCC2=NCCN2)cc1
Show InChI InChI=1S/C30H32N6O2/c37-29(35-25-11-1-21(2-12-25)5-15-27-31-17-18-32-27)23-7-9-24(10-8-23)30(38)36-26-13-3-22(4-14-26)6-16-28-33-19-20-34-28/h1-4,7-14H,5-6,15-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153335
PNG
(BPH-1305)
Show SMILES CCCCCCCCOc1cccc(CNC(=O)\C=C(/O)C(O)=O)c1
Show InChI InChI=1S/C19H27NO5/c1-2-3-4-5-6-7-11-25-16-10-8-9-15(12-16)14-20-18(22)13-17(21)19(23)24/h8-10,12-13,21H,2-7,11,14H2,1H3,(H,20,22)(H,23,24)/b17-13-
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM50138040
PNG
((biphenyl-3-ylamino)methylenediphosphonic acid | B...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of California San Diego



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We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153336
PNG
(BPH-1474)
Show SMILES CCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H28NO2/c1-5-6-7-8-11-17-18(14-21(2,3)4)20(23)16-13-10-9-12-15(16)19(17)22/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153368
PNG
(BPH-294)
Show SMILES OC(Cc1cccc(c1)-c1ccccc1)(P(=O)(O[Na])O[Na])P(=O)(O[Na])O[Na]
Show InChI InChI=1S/C14H16O7P2.4Na/c15-14(22(16,17)18,23(19,20)21)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;;;;/h1-9,15H,10H2,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


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More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM97434
PNG
(100873, 18 | BPH-1375)
Show SMILES NC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(N)=O)cc(c1)C1=NCCN1
Show InChI InChI=1S/C28H26N8O4/c29-23(37)17-9-19(25-31-5-6-32-25)13-21(11-17)35-27(39)15-1-2-16(4-3-15)28(40)36-22-12-18(24(30)38)10-20(14-22)26-33-7-8-34-26/h1-4,9-14H,5-8H2,(H2,29,37)(H2,30,38)(H,31,32)(H,33,34)(H,35,39)(H,36,40)
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n/an/a 8.40E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Citation and Details
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153350
PNG
(BPH-310)
Show SMILES OC(Cc1ccc(cc1)-c1ccccc1)(P(O)(=O)C[Na])P(O)(=O)C[Na]
Show InChI InChI=1/C16H18O5P2.2Na/c1-22(18,19)16(17,23(2,20)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14;;/h3-11,17H,1-2,12H2,(H,18,19)(H,20,21);;
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of California San Diego



Assay Description
We screened an in-house library of 53 compounds using trans-FPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by ...


Citation and Details
More data for this
Ligand-Target Pair
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